(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

C17H22N2S — CID 14107790

IUPAC(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCSC[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1
InChIInChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-6,11-12,16,18H,7-10H2,1-2H3/t11-,12-,16-/m1/s1
InChIKeyOZIWRHKRMMZRKP-XHBSWPGZSA-N
MW286.44 g/mol
LogP3.28
Rot. Bonds2

About (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 14107790) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID14107790
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCSC[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1
InChIInChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-6,11-12,16,18H,7-10H2,1-2H3/t11-,12-,16-/m1/s1
InChIKeyOZIWRHKRMMZRKP-XHBSWPGZSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (CID 14107790) is (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is CSC[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1.
What is the InChIKey of (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is OZIWRHKRMMZRKP-XHBSWPGZSA-N. The full InChI is InChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-6,11-12,16,18H,7-10H2,1-2H3/t11-,12-,16-/m1/s1.
What are the key properties of (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
(5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 286.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 14107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).